2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-amino-2,3-dihydro-1,2,4-triazin-3-one

• ChemBase编号: 191945
• 分子式: C11H16N4O5
• 平均质量: 284.26854
• 单一同位素质量: 284.11206963
• SMILES: n1([C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)(C)C)c(=O)nc(cn1)N
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1ncc(nc1=O)N
• InChI: InChI=1S/C11H16N4O5/c1-11(2)19-7-5(4-16)18-9(8(7)20-11)15-10(17)14-6(12)3-13-15/h3,5,7-9,16H,4H2,1-2H3,(H2,12,14,17)/t5-,7-,8-,9-/m1/s1
• InChIKey: PGLNPIFNVLCNCF-ZOQUXTDFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-amino-2,3-dihydro-1,2,4-triazin-3-one
• IUPAC传统名: 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-1,2,4-triazin-3-one

登记号

• PubChem SID: 164247855
• PubChem CID: 16397765

理论计算性质

• Acid pKa: 14.584249
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.071856
• LogD (pH = 7.4): -1.0718561
• Log P: -1.071856
• 摩尔折射率: 64.8044 cm^3
• 极化性: 25.560575 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds